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* Rugnux: Processes serial crystallography data from XFELs - SACLA (MPCCD), PAL-XFEL and European XFEL (CXI), LCLS (XTC) and SwissFEL Alvra (JUNGFRAU with a CrystFEL module geometry) - with several files or Jungfraujoch master files merged in one run (`rugnux *_master.h5`). * Rugnux: Stills processing takes a known unit cell and space group as a starting point, finds the beam centre (and, with a cell, the detector distance) from the images, detects the saturation level in other facilities' files and refines the placement of individual detector panels. * Rugnux: The stills report gives R_split and CC1/2 from frame half-sets, comparable with CrystFEL. * jfjoch_viewer: Opens the same XFEL file formats. * Validation: A stills battery checks Rugnux against deposited structures from SACLA, PAL-XFEL, LCLS, European XFEL and SwissFEL. * Rugnux: More reliable convergence of rotation scaling, and live molecular replacement starts as soon as the model is uploaded. * jfjoch_broker: Initialize clears the previous dataset's bearer tokens, image buffer and live Rugnux status, and a slow CUDA JIT cache is reported at start. Reviewed-on: #88 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
147 lines
6.6 KiB
C++
147 lines
6.6 KiB
C++
// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#include "JFJochMultiReader.h"
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#include <algorithm>
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#include <cmath>
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#include "../common/JFJochException.h"
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namespace {
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// How far two inputs may state the geometry apart and still be one run: what two collections of one
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// setup differ by in their headers, well under what a stills geometry refinement moves.
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constexpr double WAVELENGTH_TOLERANCE = 1e-3; // relative
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constexpr double DISTANCE_TOLERANCE_MM = 0.1;
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constexpr double BEAM_TOLERANCE_PXL = 1.0;
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void CheckSameGeometry(const DiffractionExperiment &a, const DiffractionExperiment &b, size_t input) {
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auto refuse = [input](const std::string &what) {
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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"Input " + std::to_string(input + 1) + " is not at the geometry of input 1: "
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+ what + " differs. Inputs read as one run must share one detector, "
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"wavelength, distance and beam centre; process them separately");
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};
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if (a.GetXPixelsNum() != b.GetXPixelsNum() || a.GetYPixelsNum() != b.GetYPixelsNum()
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|| std::fabs(a.GetPixelSize_mm() - b.GetPixelSize_mm()) > 1e-6)
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refuse("the detector");
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if (std::fabs(a.GetWavelength_A() - b.GetWavelength_A()) > WAVELENGTH_TOLERANCE * a.GetWavelength_A())
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refuse("the wavelength");
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if (std::fabs(a.GetDetectorDistance_mm() - b.GetDetectorDistance_mm()) > DISTANCE_TOLERANCE_MM)
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refuse("the detector distance");
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if (std::fabs(a.GetBeamX_pxl() - b.GetBeamX_pxl()) > BEAM_TOLERANCE_PXL
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|| std::fabs(a.GetBeamY_pxl() - b.GetBeamY_pxl()) > BEAM_TOLERANCE_PXL)
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refuse("the beam centre");
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}
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}
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JFJochMultiReader::JFJochMultiReader(std::vector<std::unique_ptr<JFJochReader>> in)
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: inputs(std::move(in)) {
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if (inputs.empty())
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "No input to read");
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const auto first = inputs[0]->GetDataset();
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if (!first)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Input 1 holds no dataset");
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auto dataset = std::make_shared<JFJochReaderDataset>(*first);
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std::vector<uint32_t> mask = first->pixel_mask->GetMask();
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dataset->efficiency.clear();
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for (size_t k = 0; k < inputs.size(); k++) {
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const auto d = inputs[k]->GetDataset();
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if (!d)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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"Input " + std::to_string(k + 1) + " holds no dataset");
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// Rotation sweeps are not concatenated: their frames are one crystal turned, numbered by angle.
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if (const auto g = d->experiment.GetGoniometer(); g && g->GetIncrement_deg() != 0.0f)
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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"Input " + std::to_string(k + 1) + " is a rotation sweep; only stills "
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"collections are read together");
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CheckSameGeometry(first->experiment, d->experiment, k);
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const auto &m = d->pixel_mask->GetMask();
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if (m.size() != mask.size())
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
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"Input " + std::to_string(k + 1) + " has a pixel mask of another size");
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// A pixel is out where any input has it out.
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for (size_t i = 0; i < mask.size(); i++)
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mask[i] |= m[i];
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const auto n = inputs[k]->GetNumberOfImages();
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first_image.push_back(static_cast<int64_t>(number_of_images));
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// An input stating no efficiency has every frame at 1, as the image pass reads a missing one.
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auto efficiency = d->efficiency;
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efficiency.resize(n, 1.0f);
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dataset->efficiency.insert(dataset->efficiency.end(), efficiency.begin(), efficiency.end());
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number_of_images += n;
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}
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// Per-image results a previous run stored in the first input's file are not the whole run's.
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dataset->spot_count.clear();
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dataset->spot_count_indexed.clear();
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dataset->spot_count_low_res.clear();
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dataset->spot_count_ice_rings.clear();
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dataset->spot_count_ice_control.clear();
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dataset->indexing_result.clear();
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dataset->indexing_lattice_count.clear();
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dataset->bkg_estimate.clear();
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dataset->ice_ring_score.clear();
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dataset->resolution_estimate.clear();
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dataset->image_scale_factor.clear();
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dataset->image_scale_cc.clear();
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dataset->pixel_mask = std::make_shared<const PixelMask>(mask);
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SetStartMessage(dataset);
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}
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std::pair<size_t, int64_t> JFJochMultiReader::Locate(int64_t image_number) const {
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if (image_number < 0 || image_number >= static_cast<int64_t>(number_of_images))
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throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "Image number out of range");
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const auto it = std::upper_bound(first_image.begin(), first_image.end(), image_number);
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const auto k = static_cast<size_t>(it - first_image.begin()) - 1;
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return {k, image_number - first_image[k]};
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}
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bool JFJochMultiReader::LoadImage_i(std::shared_ptr<JFJochReaderDataset> &dataset, DataMessage &message,
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std::vector<uint8_t> &buffer, int64_t image_number, bool update_dataset) {
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const auto [k, local] = Locate(image_number);
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// The input decodes the frame against its own dataset; the whole run's stays as it is.
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auto input_dataset = std::const_pointer_cast<JFJochReaderDataset>(inputs[k]->GetDataset());
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if (!inputs[k]->LoadImage_i(input_dataset, message, buffer, local, false))
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return false;
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message.number = image_number;
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return true;
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}
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uint64_t JFJochMultiReader::GetNumberOfImages() const {
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return number_of_images;
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}
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void JFJochMultiReader::Close() {
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for (auto &i: inputs)
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i->Close();
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}
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bool JFJochMultiReader::ReadRawImage(int64_t image_number, JFJochReaderRawImage &image) {
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const auto [k, local] = Locate(image_number);
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return inputs[k]->ReadRawImage(local, image);
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}
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std::vector<SpotToSave> JFJochMultiReader::ReadSpots(int64_t image) const {
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const auto [k, local] = Locate(image);
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return inputs[k]->ReadSpots(local);
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}
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size_t JFJochMultiReader::GetNumberOfInputs() const {
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return inputs.size();
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}
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int64_t JFJochMultiReader::FirstImage(size_t input) const {
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return first_image.at(input);
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}
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uint64_t JFJochMultiReader::ImagesInInput(size_t input) const {
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return inputs.at(input)->GetNumberOfImages();
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}
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